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DOE OSTI2020

Materials Data on CuGe2P3 by Materials Project

CuGe2P3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two CuGe2P3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three P3- atoms. All Cu–P bond lengths are 2.20 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with seven GeP4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.29 Å) Cu–P bond lengths. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Ge–P bond lengths. In the second Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with seven GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.33–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with four equivalent CuP4 tetrahedra and corners with five GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.32–2.38 Å. In the fourth Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with eight GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.35–2.41 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded to two Cu1+ and two equivalent Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the second P3- site, P3- is bonded to two equivalent Cu1+ and two Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the third P3- site, P3- is bonded to two equivalent Cu1+ and two Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the fourth P3- site, P3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the fifth P3- site, P3- is bonded to one Cu1+ and three Ge4+ atoms to form corner-sharing PCuGe3 tetrahedra. In the sixth P3- site, P3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuGe2P3 by Materials Project

CuGe2P3 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one CuGe2P3 sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded in a bent 150 degrees geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.13 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four P3- atoms to form corner-sharing GeP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.40 Å) Ge–P bond lengths. In the second Ge4+ site, Ge4+ is bonded to four P3- atoms to form corner-sharing GeP4 tetrahedra. All Ge–P bond lengths are 2.40 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ge4+ atoms to form corner-sharing PGe4 tetrahedra. In the second P3- site, P3- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the third P3- site, P3- is bonded to two equivalent Cu1+ and two equivalent Ge4+ atoms to form distorted corner-sharing PCu2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuGe2P3 by Materials Project

CuGe2P3 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cu1+ is bonded to four P3- atoms to form CuP4 trigonal pyramids that share corners with six GeP4 tetrahedra and corners with six equivalent CuP4 trigonal pyramids. There are three shorter (2.27 Å) and one longer (2.30 Å) Cu–P bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with nine GeP4 tetrahedra and corners with three equivalent CuP4 trigonal pyramids. All Ge–P bond lengths are 2.42 Å. In the second Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with nine GeP4 tetrahedra and corners with three equivalent CuP4 trigonal pyramids. There are one shorter (2.27 Å) and three longer (2.44 Å) Ge–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to one Cu1+ and three equivalent Ge4+ atoms to form PCuGe3 tetrahedra that share corners with nine PCuGe3 tetrahedra and corners with three equivalent PCu3Ge trigonal pyramids. In the second P3- site, P3- is bonded to four Ge4+ atoms to form PGe4 tetrahedra that share corners with nine PCuGe3 tetrahedra and corners with three equivalent PCu3Ge trigonal pyramids. In the third P3- site, P3- is bonded to three equivalent Cu1+ and one Ge4+ atom to form PCu3Ge trigonal pyramids that share corners with six PCuGe3 tetrahedra and corners with six equivalent PCu3Ge trigonal pyramids.

36 MATERIALS SCIENCE↗